GENERAL INFO

Title: quinclorac_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244824
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H5Cl2NO2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1509.93375606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1661 -4.1597 2.3085 5.2273

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7649 -84.0194 -106.0361 1.9939 6.1912 6.8334

JOB |

Energies

Energy Value Units
SCF Done: -1509.93375606 Eh
Zero-point correction 0.129903 Eh
Thermal correction to Energy 0.142263 Eh
Thermal correction to Enthalpy 0.143207 Eh
Thermal correction to Gibbs Free Energy 0.089344 Eh
Sum of electronic and zero-point Energies -1509.803853 Eh
Sum of electronic and thermal Energies -1509.791493 Eh
Sum of electronic and thermal Enthalpies -1509.790549 Eh
Sum of electronic and thermal Free Energies -1509.844412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1661 -4.1597 2.3085 5.2273

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7649 -84.0194 -106.0361 1.9939 6.1912 6.8334

JOB |

Energies

Energy Value Units
SCF Done: -1509.93375606 Eh

Energy Value Units
HF -1509.9337561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1661 -4.1597 2.3085 5.2273

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7649 -84.0194 -106.0361 1.9939 6.1912 6.8334

JOB |

Energies

Energy Value Units
SCF Done: -1509.93375606 Eh

Energy Value Units
HF -1509.9337561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1661 -4.1597 2.3085 5.2273

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7649 -84.0194 -106.0361 1.9939 6.1912 6.8334

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1509.98509634 Eh

Energy Value Units
HF -1509.9850963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1522 -4.1049 2.3594 5.2009

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6675 -84.0370 -105.3270 1.8773 6.2610 6.8891

Report data Creative Commons License
This HTML file Creative Commons License